2-[[6-[5-[3-(aminomethyl)phenyl]-2,3-difluorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid

C26H18F4N2O4 — CID 69496916

IUPAC2-[[6-[5-[3-(aminomethyl)phenyl]-2,3-difluorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2nc(Oc3cc(-c4cccc(CN)c4)cc(F)c3F)c(F)cc2F)c1
InChIInChI=1S/C26H18F4N2O4/c1-13-5-6-17(26(33)34)21(7-13)35-24-19(28)11-20(29)25(32-24)36-22-10-16(9-18(27)23(22)30)15-4-2-3-14(8-15)12-31/h2-11H,12,31H2,1H3,(H,33,34)
InChIKeySVHGBVBAPLNOLT-UHFFFAOYSA-N
MW498.43 g/mol
LogP6.35
Rot. Bonds7

About 2-[[6-[5-[3-(aminomethyl)phenyl]-2,3-difluorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid

2-[[6-[5-[3-(aminomethyl)phenyl]-2,3-difluorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid (PubChem CID 69496916) has the molecular formula C26H18F4N2O4 and a molecular weight of 498.43 g/mol. Its IUPAC name is 2-[[6-[5-[3-(aminomethyl)phenyl]-2,3-difluorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-[5-[3-(aminomethyl)phenyl]-2,3-difluorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
PubChem CID69496916
Molecular FormulaC26H18F4N2O4
Molecular Weight498.43 g/mol
Exact Mass498.12
IUPAC Name2-[[6-[5-[3-(aminomethyl)phenyl]-2,3-difluorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2nc(Oc3cc(-c4cccc(CN)c4)cc(F)c3F)c(F)cc2F)c1
InChIInChI=1S/C26H18F4N2O4/c1-13-5-6-17(26(33)34)21(7-13)35-24-19(28)11-20(29)25(32-24)36-22-10-16(9-18(27)23(22)30)15-4-2-3-14(8-15)12-31/h2-11H,12,31H2,1H3,(H,33,34)
InChIKeySVHGBVBAPLNOLT-UHFFFAOYSA-N
XLogP6.35
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.43
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[5-[3-(aminomethyl)phenyl]-2,3-difluorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?
The IUPAC name of 2-[[6-[5-[3-(aminomethyl)phenyl]-2,3-difluorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid (CID 69496916) is 2-[[6-[5-[3-(aminomethyl)phenyl]-2,3-difluorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[[6-[5-[3-(aminomethyl)phenyl]-2,3-difluorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[[6-[5-[3-(aminomethyl)phenyl]-2,3-difluorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(Oc2nc(Oc3cc(-c4cccc(CN)c4)cc(F)c3F)c(F)cc2F)c1.
What is the InChIKey of 2-[[6-[5-[3-(aminomethyl)phenyl]-2,3-difluorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?
The InChIKey is SVHGBVBAPLNOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N2O4/c1-13-5-6-17(26(33)34)21(7-13)35-24-19(28)11-20(29)25(32-24)36-22-10-16(9-18(27)23(22)30)15-4-2-3-14(8-15)12-31/h2-11H,12,31H2,1H3,(H,33,34).
What are the key properties of 2-[[6-[5-[3-(aminomethyl)phenyl]-2,3-difluorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?
2-[[6-[5-[3-(aminomethyl)phenyl]-2,3-difluorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid has a molecular weight of 498.43 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[5-[3-(aminomethyl)phenyl]-2,3-difluorophenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid is sourced from PubChem (CID 69496916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).